(4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

• ChemBase ID: 133595
• Molecular Formular: C24H31FO6
• Molecular Mass: 434.4977432
• Monoisotopic Mass: 434.21046693
• SMILES: CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)C=CC5(C4C(CC3([C@@]2(O1)C(=O)CO)C)O)C)F)C
• Canonical SMILES: OCC(=O)[C@@]12OC(O[C@@H]1CC1C2(C)CC(O)C2C1C[C@@H](C1=CC(=O)C=CC21C)F)(C)C
• InChI: InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,20?,22?,23?,24+/m0/s1
• InChIKey: XSFJVAJPIHIPKU-CCRGDLLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-16-one
• IUPAC Traditional name: (4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-dien-16-one
• Synonyms: 6-Fluoro-11,16α,17,21-tetrahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide; Flunisolide

Database IDs

• CAS Number: 3385-03-3
• EC Number: 222-193-2
• MDL Number: MFCD00133324
• PubChem SID: 24894879; 162227872
• PubChem CID: 5702174

CALCULATED PROPERTIES

• Acid pKa: 13.726746
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5607916
• LogD (pH = 7.4): 1.5607915
• Log P: 1.5607916
• Molar Refractivity: 111.8852 cm^3
• Polarizability: 43.367012 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥97%